(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid

C17H33N7O5 — CID 145454969

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid (PubChem CID 145454969) has the molecular formula C17H33N7O5 and a molecular weight of 415.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 145454969
• Molecular Formula: C17H33N7O5
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.25
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C17H33N7O5/c1-9(2)8-12(16(28)29)24-15(27)11(4-3-7-22-17(20)21)23-14(26)10(18)5-6-13(19)25/h9-12H,3-8,18H2,1-2H3,(H2,19,25)(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t10-,11-,12-/m0/s1
• InChIKey: PRBLYKYHAJEABA-SRVKXCTJSA-N
• XLogP: -2.27
• TPSA: 229.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid (CID 145454969) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is PRBLYKYHAJEABA-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H33N7O5/c1-9(2)8-12(16(28)29)24-15(27)11(4-3-7-22-17(20)21)23-14(26)10(18)5-6-13(19)25/h9-12H,3-8,18H2,1-2H3,(H2,19,25)(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t10-,11-,12-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 415.50 g/mol, XLogP of -2.27, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 145454969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).